3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 415178
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(cc3)CC)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H36N4O/c1-2-22-8-10-24(11-9-22)21-28-15-5-6-23(20-28)12-13-26(31)30-18-16-29(17-19-30)25-7-3-4-14-27-25/h3-4,7-11,14,23H,2,5-6,12-13,15-21H2,1H3
• InChIKey: QNDHJIOGOFHUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(4-ethylbenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2946473
• LogD (pH = 7.4): 2.6606426
• Log P: 4.4123015
• 摩尔折射率: 128.0447 cm^3
• 极化性: 49.002213 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.05
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6